1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide

C22H17N5S2 — CID 177435083

IUPAC1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide
SMILESCc1ccc(-c2csc(/N=C(/C#N)Nc3nc(-c4ccc(C)cc4)cs3)n2)cc1
InChIInChI=1S/C22H17N5S2/c1-14-3-7-16(8-4-14)18-12-28-21(24-18)26-20(11-23)27-22-25-19(13-29-22)17-9-5-15(2)6-10-17/h3-10,12-13H,1-2H3,(H,24,25,26,27)
InChIKeyRPGUQBMVEJJMJO-UHFFFAOYSA-N
MW415.55 g/mol
LogP6.22
Rot. Bonds4

About 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide

1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide (PubChem CID 177435083) has the molecular formula C22H17N5S2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide.

Molecular Properties

Compound Name1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide
PubChem CID177435083
Molecular FormulaC22H17N5S2
Molecular Weight415.55 g/mol
Exact Mass415.09
IUPAC Name1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide
SMILESCc1ccc(-c2csc(/N=C(/C#N)Nc3nc(-c4ccc(C)cc4)cs3)n2)cc1
InChIInChI=1S/C22H17N5S2/c1-14-3-7-16(8-4-14)18-12-28-21(24-18)26-20(11-23)27-22-25-19(13-29-22)17-9-5-15(2)6-10-17/h3-10,12-13H,1-2H3,(H,24,25,26,27)
InChIKeyRPGUQBMVEJJMJO-UHFFFAOYSA-N
XLogP6.22
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile
CID 10446997
[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyanamide
CID 16653105
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide
CID 4183627
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide
CID 173373379
(Z)-3-methoxy-2-(methylideneamino)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 166971934
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 2999703
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 153338934
5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 16953644
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide?
The IUPAC name of 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide (CID 177435083) is 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide.
What is the SMILES notation for 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide?
The canonical SMILES for 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide is Cc1ccc(-c2csc(/N=C(/C#N)Nc3nc(-c4ccc(C)cc4)cs3)n2)cc1.
What is the InChIKey of 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide?
The InChIKey is RPGUQBMVEJJMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S2/c1-14-3-7-16(8-4-14)18-12-28-21(24-18)26-20(11-23)27-22-25-19(13-29-22)17-9-5-15(2)6-10-17/h3-10,12-13H,1-2H3,(H,24,25,26,27).
What are the key properties of 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide?
1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide has a molecular weight of 415.55 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide is sourced from PubChem (CID 177435083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).